| 1 | <HTML> |
|---|
| 2 | <META NAME="Author" CONTENT="Brian H. Toby"> |
|---|
| 3 | <TITLE>Customizing EXPGUI and Associated Programs</TITLE> |
|---|
| 4 | <HEAD> |
|---|
| 5 | </HEAD> |
|---|
| 6 | <BODY BGCOLOR="#FFFFFF"> |
|---|
| 7 | |
|---|
| 8 | <A HREF=http://www.ncnr.nist.gov> |
|---|
| 9 | <IMG SRC="http://www.ncnr.nist.gov/images/ncnrtrans.gif" |
|---|
| 10 | alt="Link to NIST Center for Neutron Research home page" |
|---|
| 11 | ALIGN=RIGHT></A> |
|---|
| 12 | <A HREF=http://www.nist.gov> |
|---|
| 13 | <IMG SRC="http://www.ncnr.nist.gov/images/webidblue_2lineright.gif" |
|---|
| 14 | alt="Link to National Institute of Standards & Technology home page" |
|---|
| 15 | ALIGN=LEFT></A> |
|---|
| 16 | <CENTER> |
|---|
| 17 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html"> |
|---|
| 18 | <IMG SRC="tcltklogo100.gif" |
|---|
| 19 | alt="Link to Tcl/Tk information"> |
|---|
| 20 | </CENTER></A> |
|---|
| 21 | <hr> |
|---|
| 22 | |
|---|
| 23 | <CENTER> |
|---|
| 24 | <H1> |
|---|
| 25 | Customizing EXPGUI and Associated Programs</H1></CENTER> |
|---|
| 26 | |
|---|
| 27 | The EXPGUI GSAS graphical user interface can be modified in many |
|---|
| 28 | ways quite easily. |
|---|
| 29 | This document describes how the GUI works and how to modify the menus without |
|---|
| 30 | significant reprogramming. A little bit of programming in Tcl/Tk can go a |
|---|
| 31 | long way in adding new features. See the |
|---|
| 32 | <a HREF="#Customizing">Customizing</A> examples, below. |
|---|
| 33 | |
|---|
| 34 | <H3>EXPGUI</H3> |
|---|
| 35 | The main GUI is created by file expgui, which in turn uses the following files |
|---|
| 36 | sequentially: |
|---|
| 37 | <UL> |
|---|
| 38 | <LI><TT>readexp.tcl</TT> |
|---|
| 39 | <LI><TT>gsascmds.tcl</TT> |
|---|
| 40 | <LI><TT>gsasmenu.tcl</TT> |
|---|
| 41 | </UL> |
|---|
| 42 | Two additional files are read if they are found: |
|---|
| 43 | <UL> |
|---|
| 44 | <LI><TT>localconfig</TT> |
|---|
| 45 | <LI><TT>.gsas_config</TT> |
|---|
| 46 | </UL> |
|---|
| 47 | <P>The first three files, |
|---|
| 48 | (<TT>readexp.tcl</TT>, <TT>gsascmds.tcl</TT>, <TT>gsasmenu.tcl</TT>) |
|---|
| 49 | must be located in the same directory where the <TT>expgui</TT> file is found. |
|---|
| 50 | The <TT>localconfig</TT> file also is read from this directory, if it exists. |
|---|
| 51 | The final file, <TT>.gsas_config</TT>, is read from the user's login directory (UNIX) or <TT>C:\</TT> (Windows). |
|---|
| 52 | The <TT>localconfig</TT> and <TT>.gsas_config</TT> are intended to |
|---|
| 53 | contain system-wide and user-level default values for parameters |
|---|
| 54 | that are described in this document. Most routines have |
|---|
| 55 | a "Save Options" command that writes some of the current parameters to |
|---|
| 56 | file <TT>.gsas_config</TT>. Note that information in <TT>.gsas_config</TT> |
|---|
| 57 | overrides that in <TT>localconfig</TT>. |
|---|
| 58 | No error occurs if either of these files are not found. |
|---|
| 59 | |
|---|
| 60 | <P> |
|---|
| 61 | The <TT>readexp.tcl</TT> and <TT>gsascmds.tcl</TT> files contain |
|---|
| 62 | tcl procedures that are |
|---|
| 63 | used for more than one application, so it is convenient to place them |
|---|
| 64 | in separate files. They are only of interest to someone trying to debug |
|---|
| 65 | or add new functionality to expgui. |
|---|
| 66 | <P> |
|---|
| 67 | The <TT>gsasmenu.tcl</TT> file defines the contents of the |
|---|
| 68 | menu bar, the contents of the |
|---|
| 69 | button bar and definitions for each command. The contents of this file |
|---|
| 70 | are designed to be modified and extended by users, either by editing the file, |
|---|
| 71 | or by overriding definitions in the <TT>localconfig</TT> or |
|---|
| 72 | <TT>.gsas_config</TT> files. |
|---|
| 73 | |
|---|
| 74 | The important variables defined in the <TT>gsasmenu.tcl</TT> file are: |
|---|
| 75 | <DL><DL> |
|---|
| 76 | <DT>expgui(menunames)<DD> |
|---|
| 77 | This list defines the menu bar headings other than File, Options & Help |
|---|
| 78 | <DT>expgui_menulist<DD> |
|---|
| 79 | Each array element, e.g. expgui_menulist(file) and expgui_menulist(powder), |
|---|
| 80 | defines commands to be added to a menu heading. Each command will appear |
|---|
| 81 | as an array element in expgui_cmdlist. |
|---|
| 82 | <DT>expgui_cmdlist<DD> |
|---|
| 83 | Each array element, e.g. expgui_cmdlist(Save) or expgui_cmdlist(expnam) |
|---|
| 84 | contains two items. The first defines a tcl procedure to be executed |
|---|
| 85 | when the command is invoked, or "-" if no command will be invoked and |
|---|
| 86 | the second contains help information describing what the command does. |
|---|
| 87 | Note that when menu item is selected the variable cmd is set to the |
|---|
| 88 | name of the command, so |
|---|
| 89 | <PRE> |
|---|
| 90 | expgui_cmdlist(powpref) {{runGSASwEXP $cmd} {Powder data preparation}} |
|---|
| 91 | </PRE> |
|---|
| 92 | means that "runGSASwEXP powpref" will be invoked when powpref is invoked. |
|---|
| 93 | . For example, when powpref is selected, the tcl command |
|---|
| 94 | "runGSASwEXP $cmd" is invoked, where variable cmd is set to "powpref". |
|---|
| 95 | <DT>expgui(buttonlist)<DD> |
|---|
| 96 | This list defines the commands that will appear on the button bar where |
|---|
| 97 | each item that appears on the button bar must have a matching pair of entries |
|---|
| 98 | in expgui_cmdlist. |
|---|
| 99 | Thus if the command |
|---|
| 100 | <PRE> |
|---|
| 101 | set expgui(buttonlist) {expnam expedt genles ortep fourier forsrh forplot lstview} |
|---|
| 102 | </PRE> |
|---|
| 103 | is placed in the <TT>localconfig</TT> or <TT>.gsas_config</TT> files this will |
|---|
| 104 | redefine the contents of the button bar. |
|---|
| 105 | </DL></DL> |
|---|
| 106 | |
|---|
| 107 | In addition to the variables defined in the previous file, expgui, uses |
|---|
| 108 | a small number of array elements for other configuration options. They are: |
|---|
| 109 | <DL><DL> |
|---|
| 110 | |
|---|
| 111 | <DT>expgui(scriptdir)<DD> |
|---|
| 112 | This determines where files such as <TT>readexp.tcl</TT>, etc. |
|---|
| 113 | are located. This defaults to the location where <TT>expgui</TT> is located so |
|---|
| 114 | it rarely needs to be changed. |
|---|
| 115 | |
|---|
| 116 | <DT>expgui(gsasdir)<DD> |
|---|
| 117 | This contains the location of the GSAS directory, if it is not the |
|---|
| 118 | parent director where expgui is found. |
|---|
| 119 | This determines where a number of GSAS data files will be located. If expedt |
|---|
| 120 | crashes when you try to add new atoms, this is probably wrong. |
|---|
| 121 | |
|---|
| 122 | <DT>expgui(gsasexe)<DD> |
|---|
| 123 | This determines where the GSAS executable files are located. |
|---|
| 124 | You might want to change this is you keep multiple versions of GSAS |
|---|
| 125 | around or if you keep the GSAS files in a different location than |
|---|
| 126 | the default or want to keep the tcl files somewhere other than |
|---|
| 127 | in a subdirectory of the GSAS files. |
|---|
| 128 | |
|---|
| 129 | <DT>expgui(coordfont)<DD> |
|---|
| 130 | Sets the font used for the coordinates scroll box |
|---|
| 131 | |
|---|
| 132 | <DT>expgui(histfont)<DD> |
|---|
| 133 | Sets the font used for the histogram scroll box |
|---|
| 134 | |
|---|
| 135 | <DT>liveplot(hst)<DD> |
|---|
| 136 | Sets the default histogram used for liveplot |
|---|
| 137 | |
|---|
| 138 | <DT>liveplot(legend)<DD> |
|---|
| 139 | Sets the default value for display of the legend in liveplot |
|---|
| 140 | |
|---|
| 141 | <DT>expgui(initstring)<DD> |
|---|
| 142 | Defines commands to be executed by EXPGUI after all other commands |
|---|
| 143 | have been run. This is used to define initialization commands in |
|---|
| 144 | the <TT>localconfig</TT> or <TT>.gsas_config</TT> files that cannot be |
|---|
| 145 | run at the time when the files are sourced. <I>(added in EXPGUI v1.21)</I> |
|---|
| 146 | </DL></DL> |
|---|
| 147 | |
|---|
| 148 | The following variables are written to <tt>.gsas_config</tt> when |
|---|
| 149 | "Save Options" is used. These variables are all set from the GUI and therefore |
|---|
| 150 | do not need to be edited manually. |
|---|
| 151 | |
|---|
| 152 | <DL><DL> |
|---|
| 153 | <DT>expgui(archive)<DD> |
|---|
| 154 | This defines the default state for the archive flag, |
|---|
| 155 | where 0 is off and 1 is on. When archive is on, a copy of the .EXP file |
|---|
| 156 | is saved before a new version of the file is saved and before EXPEDT is run. |
|---|
| 157 | |
|---|
| 158 | <DT>expgui(asorttype)<DD> |
|---|
| 159 | This determines the atom sort mode. |
|---|
| 160 | |
|---|
| 161 | <DT>expgui(hsorttype)<DD> |
|---|
| 162 | This determines the histogram sort mode. |
|---|
| 163 | |
|---|
| 164 | <DT>expgui(filesort)<DD> |
|---|
| 165 | This determines the default file sorting mode for the expnam command. |
|---|
| 166 | |
|---|
| 167 | <DT>env(GSASBACKSPACE)<DD> |
|---|
| 168 | Used only for UNIX: This determines if the default definition |
|---|
| 169 | for the backspace key is overridden; some UNIX systems need this so that |
|---|
| 170 | expedt and other terminal-oriented programs work correctly and |
|---|
| 171 | other systems do not. You can toggle this option using the |
|---|
| 172 | "Override Backspace" option on the file menu to see what works for you. |
|---|
| 173 | |
|---|
| 174 | </DL></DL> |
|---|
| 175 | |
|---|
| 176 | <HR><H3>LSTVIEW</H3> |
|---|
| 177 | The <TT>localconfig</TT> and <TT>.gsas_config</TT> files are read, if present. |
|---|
| 178 | The following options are available for customization in these files: |
|---|
| 179 | <DL><DL> |
|---|
| 180 | <DT>txtvw(menulength)<DD> |
|---|
| 181 | This limits the number of entries that can |
|---|
| 182 | exist in a menu. For example, the default is 25, so when more than 25 cycles |
|---|
| 183 | are found in a .LST file, only the last 25 are listed in the |
|---|
| 184 | "Go To"/cycle submenu. |
|---|
| 185 | <DT>txtvw(maxchars)<DD> |
|---|
| 186 | This limits the maximum number of |
|---|
| 187 | characters that will be read from an existing .LST file to speed |
|---|
| 188 | the start of the program. The default is ~1Mb |
|---|
| 189 | for UNIX systems and ~200K for Windows. |
|---|
| 190 | </DL></DL> |
|---|
| 191 | |
|---|
| 192 | The following variables are written to <tt>.gsas_config</tt> when |
|---|
| 193 | "Save Options" is used. These variables can be set from the GUI and therefore |
|---|
| 194 | do not need to be edited manually. |
|---|
| 195 | |
|---|
| 196 | <DL><DL> |
|---|
| 197 | <DT>txtvw(followcycle)<DD> |
|---|
| 198 | This sets the initial value for the |
|---|
| 199 | "Auto Advance" button in the "Go To" menu. When this is true, |
|---|
| 200 | the program will show the last cycle in the file. As new cycles are |
|---|
| 201 | added, the "view" is advanced. |
|---|
| 202 | |
|---|
| 203 | <DT>txtvw(font)<DD> |
|---|
| 204 | This sets the font used for LSTVIEW. See documentation on the font command in |
|---|
| 205 | Tk for details on font naming. |
|---|
| 206 | </DL></DL> |
|---|
| 207 | |
|---|
| 208 | One additional variable is present that I don't suggest using at present: |
|---|
| 209 | <UL> |
|---|
| 210 | <LI>plotvars: I am in the process of developing code that tracks |
|---|
| 211 | and plots shifts and R values as a function cycle number. Setting plotvars to 1 |
|---|
| 212 | allows this code to be tested. |
|---|
| 213 | </LI></UL> |
|---|
| 214 | |
|---|
| 215 | <hr><H3>LIVEPLOT</H3><A NAME="liveplot"></A> |
|---|
| 216 | The <TT>localconfig</TT> and <TT>.gsas_config</TT> files are read, if present. |
|---|
| 217 | Note that some of these options are relevant only if the tcldump program is |
|---|
| 218 | present. |
|---|
| 219 | <P> |
|---|
| 220 | The following options are available for customization in these files: |
|---|
| 221 | <DL><DL> |
|---|
| 222 | <DT>peakinfo(flag<i>n</i>)<DD> |
|---|
| 223 | These variables define if peak positions will be shown |
|---|
| 224 | for reflections in phase "<i>n</i>". Reflections will be shown if |
|---|
| 225 | the value is non-zero. |
|---|
| 226 | |
|---|
| 227 | <DT>peakinfo(color<i>n</i>)<DD> |
|---|
| 228 | These variables define the default colors for |
|---|
| 229 | reflections in phase "<i>n</i>" |
|---|
| 230 | |
|---|
| 231 | <DT>peakinfo(dashes<i>n</i>)<DD> |
|---|
| 232 | These variables define if peaks will be dashed for |
|---|
| 233 | reflections in phase "<i>n</i>" (UNIX only). Lines will be dashed if |
|---|
| 234 | the value is non-zero. |
|---|
| 235 | |
|---|
| 236 | <DT>peakinfo(min<i>n</i>) and peakinfo(max<i>n</i>)<DD> |
|---|
| 237 | These variables dictate the placement vertical position for reflection |
|---|
| 238 | markers, when manually placed (see expgui(autotick), below). To draw |
|---|
| 239 | to the edge of the screen, use -Inf and Inf. |
|---|
| 240 | </DL></DL> |
|---|
| 241 | |
|---|
| 242 | The following variables are written to <tt>.gsas_config</tt> when |
|---|
| 243 | "Save Options" is used. These variables are all set from the GUI and therefore |
|---|
| 244 | do not need to be edited manually. |
|---|
| 245 | |
|---|
| 246 | <DL><DL> |
|---|
| 247 | <DT>graph(printout)<DD> |
|---|
| 248 | This is set to 1 if PostScript files |
|---|
| 249 | will be printed and 0 if they will be written to disk (for Windows all |
|---|
| 250 | files should be written to disk). |
|---|
| 251 | |
|---|
| 252 | <DT>graph(outname)<DD> |
|---|
| 253 | This is the default for the file name used |
|---|
| 254 | when PostScript files will be written to disk. |
|---|
| 255 | |
|---|
| 256 | <DT>graph(outcmd)<DD> |
|---|
| 257 | This is the default for the command used |
|---|
| 258 | to print PostScript files (Unix only). |
|---|
| 259 | |
|---|
| 260 | <DT>graph(legend)<DD> |
|---|
| 261 | Sets the default value for display of the legend in liveplot and widplt. |
|---|
| 262 | |
|---|
| 263 | <DT>peakinfo(obssym)<DD> |
|---|
| 264 | Symbol for observed data points. Valid choices are square, circle, diamond, |
|---|
| 265 | plus, cross, splus and scross. |
|---|
| 266 | |
|---|
| 267 | <DT>peakinfo(obssize)<DD> |
|---|
| 268 | Size for the symbol for observed data points. A value of 1 corresponds to about 1/8 inch |
|---|
| 269 | (about 3 mm). |
|---|
| 270 | |
|---|
| 271 | <DT>expgui(pixelregion)<DD> |
|---|
| 272 | When hkl values are loaded (using tcldump) and reflections are labeled, reflections |
|---|
| 273 | can be labeled using a Shift-Left-Mouse click. All labeled reflections within expgui(pixelregion) |
|---|
| 274 | pixels of the mouse position are assumed to be overlapped and are labeled. |
|---|
| 275 | |
|---|
| 276 | <DT>expgui(fadetime)<DD> |
|---|
| 277 | The time in seconds before reflection labels are removed. A value of zero means that reflections |
|---|
| 278 | must be deleted manually (Shift-Right-Mouse). |
|---|
| 279 | |
|---|
| 280 | <DT>expgui(lblfontsize)<DD> |
|---|
| 281 | A size for reflections labels in pixels. |
|---|
| 282 | |
|---|
| 283 | <DT>expgui(hklbox)<DD> |
|---|
| 284 | If this variable is non-zero, reflection indices are shown in a box. |
|---|
| 285 | |
|---|
| 286 | <DT>expgui(autotick)<DD> |
|---|
| 287 | If this variable is non-zero, reflection markers positions are |
|---|
| 288 | set automatically. |
|---|
| 289 | </DL></DL> |
|---|
| 290 | |
|---|
| 291 | <P> |
|---|
| 292 | <B>Using TCLDUMP with LIVEPLOT.</B> |
|---|
| 293 | LIVEPLOT works with the standard GSAS program HSTDMP, but it works faster and is more |
|---|
| 294 | powerful when used with the TCLDUMP program. Instructions for downloading this file can |
|---|
| 295 | be found in the installation notes for |
|---|
| 296 | <A HREF="expgui_Win_readme.html"> |
|---|
| 297 | Windows</A> and |
|---|
| 298 | <A HREF="expgui_Unix_readme.html"> |
|---|
| 299 | UNIX</A>. Note that as of the April 2000 releases, GSAS is now distributed |
|---|
| 300 | with TCLDUMP. |
|---|
| 301 | <P> |
|---|
| 302 | <B>Combining CMPR and LIVEPLOT.</B> |
|---|
| 303 | If you have <A HREF="http://www.ncnr.nist.gov/programs/crystallography/software/cmpr.html">CMPR</A> |
|---|
| 304 | installed on your computer, you can use superimpose on the GSAS results |
|---|
| 305 | the peaks for an arbitrary unit cell. If desired, space group extinctions |
|---|
| 306 | can even be shown. |
|---|
| 307 | This is pretty neat! To enable this feature, you must have a version |
|---|
| 308 | of CMPR downloaded after 4 May 1998 |
|---|
| 309 | <A HREF="http://www.ncnr.nist.gov/programs/crystallography/software/cmpr.html"> |
|---|
| 310 | (see the CMPR installation instructions.)</A> |
|---|
| 311 | For UNIX, create a link from in the expgui |
|---|
| 312 | directory to file cellgen.tcl in the CMPR directory. For example: |
|---|
| 313 | <PRE> |
|---|
| 314 | ln -s /usr/local/cmpr/cellgen.tcl /usr/local/gsas/expgui/cellgen.tcl |
|---|
| 315 | </PRE> |
|---|
| 316 | For Windows, copy all the CMPR .tcl and .exe files into the expgui directory. |
|---|
| 317 | <P> |
|---|
| 318 | <B>Combining LOGIC and LIVEPLOT</B> |
|---|
| 319 | If you have <A HREF="http://www.ncnr.nist.gov/programs/crystallography/software/logic.html">LOGIC</A> |
|---|
| 320 | installed on your computer, you can superimpose peaks |
|---|
| 321 | for a entry from the ICDD/JCPDS database on a pattern in LIVEPLOT. |
|---|
| 322 | This is also pretty neat! |
|---|
| 323 | To enable this feature, you must have |
|---|
| 324 | a version of LOGIC downloaded after 4 May 1998 |
|---|
| 325 | <A HREF="http://www.ncnr.nist.gov/programs/crystallography/software/logic.html"> |
|---|
| 326 | (see the LOGIC installation instructions.)</A> |
|---|
| 327 | For UNIX, create a link from in the GSAS GUI |
|---|
| 328 | directory to file icddcmd.tcl in the LOGIC directory. For example: |
|---|
| 329 | <PRE> |
|---|
| 330 | ln -s /usr/local/powdersuite/icddcmd.tcl /usr/local/gsas/tcl/icddcmd.tcl |
|---|
| 331 | </PRE> |
|---|
| 332 | For Windows, copy all the LOGIC files into the expgui directory. |
|---|
| 333 | <HR> |
|---|
| 334 | <H3>WIDPLT</H3> |
|---|
| 335 | The widplt script is used to display the FWHM for one or more histograms |
|---|
| 336 | from a .EXP file. |
|---|
| 337 | At this point it only works for CW data. |
|---|
| 338 | It is often convenient to add for reference the expected |
|---|
| 339 | instrumental curves as options to the menu. This can be done by creating a |
|---|
| 340 | file called widplot_<i>name</i>. For example, renaming the |
|---|
| 341 | <tt>example_widplt_BT1</tt> file supplied with the distribution to |
|---|
| 342 | <tt>widplt_BT1</tt> will cause the FWHM curves for the NIST BT-1 instrument |
|---|
| 343 | to be added to the menu of defined FWHM values. |
|---|
| 344 | <P> |
|---|
| 345 | Creating such a file is easy. To add a entry define the following |
|---|
| 346 | five array elements using a single, unique element name and then append that |
|---|
| 347 | element name to variable datalist. |
|---|
| 348 | Define |
|---|
| 349 | <PRE> |
|---|
| 350 | set UVWP(Ge15) {398.5 -343.2 163.0 0} |
|---|
| 351 | set XY(Ge15) {0 0} |
|---|
| 352 | set wave(Ge15) 2.0775 |
|---|
| 353 | set lblarr(Ge15) "BT-1 Ge(311) 15'" |
|---|
| 354 | set ttrange(Ge15) "5 160" |
|---|
| 355 | lappend datalist Ge15 |
|---|
| 356 | </PRE> |
|---|
| 357 | Array element UVWP(item) contains the (Gaussian) GU, GV, GW and GP values, |
|---|
| 358 | while XY(item) contains the (Lorentzian) LX and LY terms. Array element |
|---|
| 359 | wave(item) contains a wavelength, array element lblarr(item) contains |
|---|
| 360 | the text to be shown on the "Plot Contents" menu and ttrange(item) |
|---|
| 361 | defines the range the function is valid. |
|---|
| 362 | <P> |
|---|
| 363 | The following variables are written to <tt>.gsas_config</tt> when |
|---|
| 364 | "Save Options" is used. These variables are all set from the GUI and therefore |
|---|
| 365 | do not need to be edited manually. |
|---|
| 366 | |
|---|
| 367 | <DL><DL> |
|---|
| 368 | <DT>graph(printout)<DD> |
|---|
| 369 | This is set to 1 if PostScript files |
|---|
| 370 | will be printed and 0 if they will be written to disk (for Windows all |
|---|
| 371 | files should be written to disk). |
|---|
| 372 | |
|---|
| 373 | <DT>graph(outname)<DD> |
|---|
| 374 | This is the default for the file name used |
|---|
| 375 | when PostScript files will be written to disk. |
|---|
| 376 | |
|---|
| 377 | <DT>graph(outcmd)<DD> |
|---|
| 378 | This is the default for the command used |
|---|
| 379 | to print PostScript files (Unix only). |
|---|
| 380 | |
|---|
| 381 | <DT>graph(legend)<DD> |
|---|
| 382 | Sets the default value for display of the legend in liveplot and widplt. |
|---|
| 383 | |
|---|
| 384 | <DT>graph(plotunits)<DD> |
|---|
| 385 | Sets the units used for displaying the data. Values are "d", "q", "", |
|---|
| 386 | for d-space, Q and 2-theta, respectively. |
|---|
| 387 | <DT>graph(equivwave)<DD> |
|---|
| 388 | Sets the wavelength used for displaying data, if blank, no conversion is |
|---|
| 389 | done and data are shown in their original wavelength. |
|---|
| 390 | </DL></DL> |
|---|
| 391 | |
|---|
| 392 | <hr> |
|---|
| 393 | <a name="Customizing"><H2> |
|---|
| 394 | Customizing Example 1: Adding a new button to the button bar |
|---|
| 395 | </H2></A> |
|---|
| 396 | When a LeBail extraction is used to refine lattice constants, profile |
|---|
| 397 | terms, ... It is always a good idea to run GENLES a few times after running |
|---|
| 398 | POWPREF. This is because GENLES sets the extracted intensities back to their |
|---|
| 399 | crystallographic values, during the first GENLES cycle after POWPREF has been |
|---|
| 400 | run. Refining anything until the extracted intensities return to reasonable |
|---|
| 401 | values is a really bad idea. Forturnately, running GENLES with the number of |
|---|
| 402 | cycles set to zero gives the Le Bail extraction a head start. |
|---|
| 403 | <P> |
|---|
| 404 | The code below can be used to define a new command, <tt>leBail</tt>. The first |
|---|
| 405 | command adds a command to the button bar and the second one defines what will |
|---|
| 406 | be done when it is invoked (the number of cycles is set to zero and |
|---|
| 407 | GENLES is run three times). It also defines the help entry. Note that commands must start with a lower case letter even though Armel LeBail's last name |
|---|
| 408 | does not. |
|---|
| 409 | |
|---|
| 410 | <PRE> |
|---|
| 411 | lappend expgui(buttonlist) leBail |
|---|
| 412 | set expgui_cmdlist(leBail) { |
|---|
| 413 | {set entryvar(cycles) 0; runGSASwEXP "genles genles genles"} |
|---|
| 414 | {Converges GENLES with LeBail extractions; |
|---|
| 415 | Sets the number of cycles to zero and runs GENLES 3 times.} |
|---|
| 416 | } |
|---|
| 417 | |
|---|
| 418 | </PRE> |
|---|
| 419 | To make this customization, put the above in the <TT>localconfig</TT> |
|---|
| 420 | file or the |
|---|
| 421 | <TT>~/.gsas_config</TT> or (or <TT>C:\GSAS\EXPGUI\.gsas_config</TT>) |
|---|
| 422 | file. |
|---|
| 423 | <hr> |
|---|
| 424 | <H2> |
|---|
| 425 | Customizing Example 2: Putting DISAGL Results in a Separate Box |
|---|
| 426 | </H2> |
|---|
| 427 | Barbara Reisner has been asking me to put the output from DISAGL in a separate |
|---|
| 428 | window. Sounds like a pretty reasonable request. Here is an example with code |
|---|
| 429 | to do that as a customization option. Please note that this has now been |
|---|
| 430 | incorporated into EXPGUI, so do not use this example. |
|---|
| 431 | <PRE> |
|---|
| 432 | set expgui(disaglSeparateBox) 1 |
|---|
| 433 | set expgui_cmdlist(disagl) {rundisagl {Hacked Distance/angle calculations}} |
|---|
| 434 | proc rundisagl {} { |
|---|
| 435 | global expgui txtvw tcl_version tcl_platform |
|---|
| 436 | if {$expgui(disaglSeparateBox) && $tcl_platform(platform) != "windows"} { |
|---|
| 437 | set root [file root $expgui(expfile)] |
|---|
| 438 | catch {file rename $root.LST $root.OLS} |
|---|
| 439 | runGSASwEXP disagl |
|---|
| 440 | catch {file rename $root.LST $root.DIS} |
|---|
| 441 | catch {file rename $root.OLS $root.LST} |
|---|
| 442 | |
|---|
| 443 | # open a new window |
|---|
| 444 | catch {toplevel .disagl} |
|---|
| 445 | catch {eval grid forget [grid slaves .disagl]} |
|---|
| 446 | text .disagl.txt -width 100 -wrap none \ |
|---|
| 447 | -yscrollcommand ".disagl.yscroll set" \ |
|---|
| 448 | -xscrollcommand ".disagl.xscroll set" |
|---|
| 449 | if {$tcl_version >= 8.0} {.disagl.txt config -font $txtvw(font)} |
|---|
| 450 | scrollbar .disagl.yscroll -command ".disagl.txt yview" |
|---|
| 451 | scrollbar .disagl.xscroll -command ".disagl.txt xview" -orient horizontal |
|---|
| 452 | grid .disagl.xscroll -column 0 -row 2 -sticky ew |
|---|
| 453 | grid .disagl.txt -column 0 -row 1 -sticky nsew |
|---|
| 454 | grid .disagl.yscroll -column 1 -row 1 -sticky ns |
|---|
| 455 | grid columnconfigure .disagl 0 -weight 1 |
|---|
| 456 | grid rowconfigure .disagl 1 -weight 1 |
|---|
| 457 | wm title .disagl "DISAGL results $expgui(expfile)" |
|---|
| 458 | wm iconname .disagl "DISAGL $root" |
|---|
| 459 | set in [open $root.DIS r] |
|---|
| 460 | .disagl.txt insert end [read $in] |
|---|
| 461 | close $in |
|---|
| 462 | bind all <Control-KeyPress-c> {destroy .disagl} |
|---|
| 463 | bind .disagl <KeyPress-Prior> ".disagl.txt yview scroll -1 page" |
|---|
| 464 | bind .disagl <KeyPress-Next> ".disagl.txt yview scroll 1 page" |
|---|
| 465 | bind .disagl <KeyPress-Right> ".disagl.txt xview scroll 1 unit" |
|---|
| 466 | bind .disagl <KeyPress-Left> ".disagl.txt xview scroll -1 unit" |
|---|
| 467 | bind .disagl <KeyPress-Up> ".disagl.txt yview scroll -1 unit" |
|---|
| 468 | bind .disagl <KeyPress-Down> ".disagl.txt yview scroll 1 unit" |
|---|
| 469 | bind .disagl <KeyPress-Home> ".disagl.txt yview 0" |
|---|
| 470 | bind .disagl <KeyPress-End> ".disagl.txt yview end" |
|---|
| 471 | # don't disable in Win as this prevents the highlighting of selected text |
|---|
| 472 | if {$tcl_platform(platform) != "windows"} { |
|---|
| 473 | .disagl.txt config -state disabled |
|---|
| 474 | } |
|---|
| 475 | } else { |
|---|
| 476 | runGSASwEXP disagl |
|---|
| 477 | } |
|---|
| 478 | } |
|---|
| 479 | |
|---|
| 480 | if {$tcl_platform(platform) != "windows"} { |
|---|
| 481 | append expgui(initstring) { |
|---|
| 482 | $expgui(fm).option.menu add checkbutton -label "DISAGL window" \ |
|---|
| 483 | -variable expgui(disaglSeparateBox) -underline 0; |
|---|
| 484 | } |
|---|
| 485 | } |
|---|
| 486 | |
|---|
| 487 | </PRE> |
|---|
| 488 | To make this customization, put the above in the <TT>localconfig</TT> |
|---|
| 489 | file or the |
|---|
| 490 | <TT>~/.gsas_config</TT> or (or <TT>C:\GSAS\EXPGUI\.gsas_config</TT>) |
|---|
| 491 | file. |
|---|
| 492 | <P> |
|---|
| 493 | Note that the <tt>expgui(initstring)</tt> option became available in EXPGUI |
|---|
| 494 | version 1.21. (Previous versions will ignore this). This code must be executed |
|---|
| 495 | after all the menus and other GUI code has been run. When executed, it |
|---|
| 496 | creates a checkbutton on the Options menu to |
|---|
| 497 | turn the "separate DISAGL window mode" mode on and off. |
|---|
| 498 | |
|---|
| 499 | <hr><H2> |
|---|
| 500 | Customizing Example 3: Adding a new page to EXPGUI |
|---|
| 501 | </H2> |
|---|
| 502 | The steps for creating support for additional functionality, implementation |
|---|
| 503 | of atom constraints, is outlined here. Routines described here can be found in |
|---|
| 504 | file <tt>atomcons.tcl</tt> unless otherwise noted. |
|---|
| 505 | <OL> |
|---|
| 506 | <LI>Create a routine to read and write the appropriate records |
|---|
| 507 | from the .EXP file. In this case, a new routine, constrinfo, |
|---|
| 508 | was added to file <tt>readexp.tcl</tt>. |
|---|
| 509 | This takes considerable care and manual testing. |
|---|
| 510 | <LI>Create a routine that places the appropriate widgets into a frame |
|---|
| 511 | (in this case MakeAtomsConstraintsPane). This routine will be called only once. |
|---|
| 512 | Note that in this example expcons(atommaster) is defined to be the name of the |
|---|
| 513 | frame. |
|---|
| 514 | <LI>Create a routine to display and edit the information shown in the |
|---|
| 515 | frame. In this case, DisplayAtomConstraints. This routine will be called each |
|---|
| 516 | time the page is displayed. Note that this routine and the previous can be |
|---|
| 517 | tested in a separate toplevel until they work well. |
|---|
| 518 | <LI>In this particular example, the previous frame is located on a notebook |
|---|
| 519 | widget that in turn placed on a notebook page, so MakeConstraintsPane is used |
|---|
| 520 | to create this inner notebook when the "Constraints" notebook page is first |
|---|
| 521 | shown. This in turn calls MakeAtomsConstraintsPane and DisplayAtomConstraints. |
|---|
| 522 | To update this page each time it is displayed, DisplayConstraintsPane is |
|---|
| 523 | called. |
|---|
| 524 | <LI>Edit file <tt>expgui</tt> to make the following changes: |
|---|
| 525 | <UL> |
|---|
| 526 | <P><LI>load the <tt>atomcons.tcl</tt> file: |
|---|
| 527 | <PRE> |
|---|
| 528 | # commands for constraints |
|---|
| 529 | source [file join $expgui(scriptdir) atomcons.tcl] |
|---|
| 530 | </PRE> |
|---|
| 531 | <P><LI>Define a notebook page for the option. The -createcmd option |
|---|
| 532 | is used only once, but the -raisecmd option is used every time |
|---|
| 533 | the page is exposed. |
|---|
| 534 | <PRE> |
|---|
| 535 | set expgui(consFrame) [\ |
|---|
| 536 | .n insert end consPane -text Constraints \ |
|---|
| 537 | -raisecmd "set expgui(pagenow) consFrame; DisplayConstraintsPane"\ |
|---|
| 538 | -createcmd MakeConstraintsPane] |
|---|
| 539 | lappend expgui(frameactionlist) "consFrame DisplayConstraintsPane" |
|---|
| 540 | </PRE> |
|---|
| 541 | Note that if we were displaying the atoms constraint page directly on |
|---|
| 542 | the main notebook widget, the previous command would have been |
|---|
| 543 | <tt>-raisecmd DisplayAtomConstraints -createcmd MakeAtomsConstraintsPane</tt> |
|---|
| 544 | <P> |
|---|
| 545 | Since the frame will need to be updated when information in the .EXP file |
|---|
| 546 | changes, the name of the frame and a command to execute are added into list |
|---|
| 547 | expgui(frameactionlist) using the <TT>lappend expgui(frameactionlist)</TT> |
|---|
| 548 | command. |
|---|
| 549 | </PRE> |
|---|
| 550 | </UL> |
|---|
| 551 | </OL> |
|---|
| 552 | <hr> |
|---|
| 553 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html"> |
|---|
| 554 | GSAS</A> |
|---|
| 555 | is written by Allen C. Larson and <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://lansce.lanl.gov/lujan/staff12/vondreele.htm"> |
|---|
| 556 | Robert B. Von Dreele</A>, MS-H805, |
|---|
| 557 | Los Alamos National Laboratory, Los Alamos, NM 87545. Problems, questions |
|---|
| 558 | or kudos concerning GSAS should be sent to Robert B. Von Dreele at <A HREF="MAILTO:vondreele@lanl.gov">vondreele@lanl.gov</A> |
|---|
| 559 | |
|---|
| 560 | <P>This GUI is written by Brian H. Toby of the NIST Center for Neutron Research, |
|---|
| 561 | <A HREF="MAILTO:Brian.Toby@NIST.GOV">Brian.Toby@NIST.GOV</A>. |
|---|
| 562 | |
|---|
| 563 | <P>GSAS is Copyright, 1984-1997, The Regents of the University of California. |
|---|
| 564 | The GSAS software was produced under a U.S. Government contract (W-7405-ENG-36) |
|---|
| 565 | by the Los Alamos National Laboratory, which is operated by the University |
|---|
| 566 | of California for the U.S. Department of Energy. The U.S. Government is |
|---|
| 567 | licensed to use, reproduce, and distribute this software. Permission is |
|---|
| 568 | granted to the public to copy and use this software without charge, provided |
|---|
| 569 | that this notice and any statement of authorship are reproduced on all |
|---|
| 570 | copies. Neither the Government nor the University makes any warranty, express |
|---|
| 571 | or implied, or assumes any liability or responsibility for the use of this |
|---|
| 572 | software. |
|---|
| 573 | |
|---|
| 574 | <P>The GUI is not subject to copyright. Have fun. |
|---|
| 575 | |
|---|
| 576 | <P>Brian Toby (<A HREF="MAILTO:Brian.Toby@NIST.GOV">Brian.Toby@NIST.GOV)</A> |
|---|
| 577 | <BR> |
|---|
| 578 | $Revision: 144 $ $Date: 2009-12-04 23:01:08 +0000 (Fri, 04 Dec 2009) $ |
|---|
| 579 | </BODY> |
|---|
| 580 | </HTML> |
|---|
